4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)benzamide

• ChemBase编号: 547563
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCC2(CC2)CN2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)CC1(CNC(=O)c2ccc(cc2)c2nnn(n2)C)CC1
• InChI: InChI=1S/C19H27N7O/c1-24-9-11-26(12-10-24)14-19(7-8-19)13-20-18(27)16-5-3-15(4-6-16)17-21-23-25(2)22-17/h3-6H,7-14H2,1-2H3,(H,20,27)
• InChIKey: OXGJOHBLBVRDJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methyl-2H-1,2,3,4-tetrazol-5-yl)-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)benzamide
• IUPAC传统名: 4-(2-methyl-1,2,3,4-tetrazol-5-yl)-N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)benzamide
• 别名: N-({1-[(4-methylpiperazin-1-yl)methyl]cyclopropyl}methyl)-4-(2-methyl-2H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.246531
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1315577
• LogD (pH = 7.4): 0.65970266
• Log P: 1.6485909
• 摩尔折射率: 128.503 cm^3
• 极化性: 40.26655 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.47
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6